Table 1. The human AKT1 residues interacting with MK-2206 are listed with the number of non-bonding contacts and the loss in Accessible Surface Area (ASA).
Interacting residues | No. of hydrophobic contacts | ΔASA (Å2) |
Asn-53 | 3 | 48.652 |
Gln-59 | 1 | 16.447 |
Leu-78 | 1 | 5.618 |
Trp-80* | 13 | 77.851 |
Val-201 | 3 | 38.373 |
Leu-264 | 1 | 19.165 |
Val-270 | 2 | 35.84 |
Tyr-272 | 1 | 16.616 |
The ranking of residues on the basis of loss in solvent accessibility is indicated by superscripts with the value of ΔASA.
*The most common residue in all phases of (un)binding simulation.